formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C22H37N3O2 | train | 15 |
C22H37NO | train | 5 |
C22H38N2 | train | 8 |
C22H38O10 | train | 16 |
C22H38O7 | train | 28 |
C22H40O12 | train | 14 |
C22H41NO7 | train | 54 |
C22H42N4O8S2 | train | 20 |
C22H43N5O13 | train | 19 |
C22H47NO7P+ | train | 8 |
C23H11ClN4 | train | 13 |
C23H13F9N4O3S | train | 8 |
C23H14ClFN4O2 | train | 9 |
C23H14F2N4O | train | 6 |
C23H15ClN4O4 | train | 7 |
C23H15F2NO2 | train | 16 |
C23H15F7N2O4 | train | 23 |
C23H15F8N3OS | train | 42 |
C23H15N7O3 | train | 5 |
C23H15N7S2 | train | 8 |
C23H16ClFN6OS | train | 10 |
C23H16ClN3O4 | train | 10 |
C23H16F3N3O3 | train | 26 |
C23H16F3N3O6 | train | 18 |
C23H16F7N5O2 | train | 45 |
C23H16FN3O3S | train | 15 |
C23H16O11 | train | 25 |
C23H16O6 | train | 45 |
C23H17Cl2F3N2O4S | train | 13 |
C23H17Cl2N5O4 | train | 20 |
C23H17F2N5O | train | 11 |
C23H17F3N4O2S2 | train | 16 |
C23H17F3N4O3S2 | train | 16 |
C23H17F3N4O4 | train | 29 |
C23H17F3N6O2S | train | 21 |
C23H17FN6O | train | 31 |
C23H17N3O | train | 13 |
C23H17N3O3 | train | 22 |
C23H17N3O3S2 | train | 10 |
C23H17NO5 | train | 5 |
C23H18BrN3O3 | train | 13 |
C23H18Cl3FN4O3S | train | 20 |
C23H18ClF2N3O2S | train | 13 |
C23H18ClN3O2 | train | 5 |
C23H18ClN3O2S | train | 10 |
C23H18ClN5O3 | train | 16 |
C23H18F2N4O3 | train | 31 |
C23H18FN3O2 | train | 9 |
C23H18FN3O2S | train | 23 |
C23H18FN3O3 | train | 21 |
C23H18FN5O2 | train | 28 |
C23H18N2O | train | 5 |
C23H18N2O2S | train | 10 |
C23H18N2O4 | train | 47 |
C23H18N2O5 | train | 13 |
C23H18N4O3 | train | 24 |
C23H18N4O5S | train | 16 |
C23H18N4OS | train | 5 |
C23H18N6O2S | train | 14 |
C23H19BrN2O2 | train | 21 |
C23H19ClF2N2O3 | train | 15 |
C23H19ClFN3O3 | train | 10 |
C23H19ClN2O4S | train | 8 |
C23H19ClN2O6 | train | 13 |
C23H19ClN2O6S | train | 10 |
C23H19ClN4O2 | train | 8 |
C23H19ClN4O5S | train | 10 |
C23H19ClN6O4 | train | 10 |
C23H19F2N3O3 | train | 8 |
C23H19F2N5O2 | train | 16 |
C23H19F3N2O3 | train | 24 |
C23H19F3N4O3 | train | 10 |
C23H19F3N8O | train | 21 |
C23H19F6N5O3 | train | 24 |
C23H19FN2O | train | 18 |
C23H19FN2O7 | train | 13 |
C23H19FN4O3 | train | 23 |
C23H19N3O | train | 15 |
C23H19N3O2 | train | 25 |
C23H19N3O3S | train | 16 |
C23H19N3O3S2 | train | 26 |
C23H19N3O3S3 | train | 16 |
C23H19N3O4S | train | 10 |
C23H19N3O5S | train | 26 |
C23H19N5O2 | train | 21 |
C23H19N5O3 | train | 40 |
C23H19N5O4 | train | 10 |
C23H19N5OS | train | 13 |
C23H19NO3 | train | 10 |
C23H20BrNO4 | train | 8 |
C23H20Cl2F3N5O2S | train | 15 |
C23H20Cl2N4O2S | train | 10 |
C23H20ClF3N4O3 | train | 10 |
C23H20ClF3N4O5 | train | 9 |
C23H20ClN3O3S2 | train | 16 |
C23H20ClN3O7 | train | 10 |
C23H20ClN5O | train | 13 |
C23H20ClN5O2 | train | 23 |
C23H20ClN5O2S | train | 16 |
C23H20ClN5O3S | train | 23 |
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